[
  {
    "molid": "mol38210",
    "smiles": "FC(F)(F)C(CBr)NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)[C@@H](CBr)NCc1ccccc1",
        "std_free_energy": -6.803123474121094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)[C@@H](CBr)[NH2+]Cc1ccccc1",
        "std_free_energy": -2.498340129852295,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]